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BDBM29222 casimiroin analogue, 1k

SMILES: COc1ccc(OC)c2c(C)cc(=O)[nH]c12

InChI Key: InChIKey=BUHDAIGNGIXQJO-UHFFFAOYSA-N

Data: 2 IC50

PDB links: 2 PDB IDs match this monomer. 1 PDB ID contains inhibitors having a similarity of 90% to this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 29222   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM29222
PNG
(casimiroin analogue, 1k)
Show SMILES COc1ccc(OC)c2c(C)cc(=O)[nH]c12
Show InChI InChI=1S/C12H13NO3/c1-7-6-10(14)13-12-9(16-3)5-4-8(15-2)11(7)12/h4-6H,1-3H3,(H,13,14)
PDB
MMDB

SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

MMDB
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
PDB
Article
PubMed
n/an/a 1.08E+4n/an/an/an/a7.523



Purdue University



Assay Description
The activity of QR2 under steady-state conditions was evaluated on SpectraMax Plus 384 UV/vis spectrophotometer by monitoring the increase in absorba...


J Med Chem 52: 1873-84 (2009)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aromatase (CYP19)


(Homo sapiens (human))
BDBM29222
PNG
(casimiroin analogue, 1k)
Show SMILES COc1ccc(OC)c2c(C)cc(=O)[nH]c12
Show InChI InChI=1S/C12H13NO3/c1-7-6-10(14)13-12-9(16-3)5-4-8(15-2)11(7)12/h4-6H,1-3H3,(H,13,14)
PDB
MMDB

Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

MMDB
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 2.68E+4n/an/an/an/a7.437



Purdue University



Assay Description
Aromatase inhibition was quantified by measuring the fluorescent intensity of fluorescein, the hydrolysis product of dibenzylfluorescein (DBF), by ar...


J Med Chem 52: 1873-84 (2009)

More data for this
Ligand-Target Pair